3-[methyl-[2-[3-[4-(phenylcarbamoylamino)phenyl]propanoylamino]acetyl]amino]propanoic acid

C22H26N4O5 — CID 22950869

IUPAC3-[methyl-[2-[3-[4-(phenylcarbamoylamino)phenyl]propanoylamino]acetyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CNC(=O)CCc1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H26N4O5/c1-26(14-13-21(29)30)20(28)15-23-19(27)12-9-16-7-10-18(11-8-16)25-22(31)24-17-5-3-2-4-6-17/h2-8,10-11H,9,12-15H2,1H3,(H,23,27)(H,29,30)(H2,24,25,31)
InChIKeySPTWCHGDADBXJK-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.31
Rot. Bonds10

About 3-[methyl-[2-[3-[4-(phenylcarbamoylamino)phenyl]propanoylamino]acetyl]amino]propanoic acid

3-[methyl-[2-[3-[4-(phenylcarbamoylamino)phenyl]propanoylamino]acetyl]amino]propanoic acid (PubChem CID 22950869) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[methyl-[2-[3-[4-(phenylcarbamoylamino)phenyl]propanoylamino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-[3-[4-(phenylcarbamoylamino)phenyl]propanoylamino]acetyl]amino]propanoic acid
PubChem CID22950869
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name3-[methyl-[2-[3-[4-(phenylcarbamoylamino)phenyl]propanoylamino]acetyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CNC(=O)CCc1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H26N4O5/c1-26(14-13-21(29)30)20(28)15-23-19(27)12-9-16-7-10-18(11-8-16)25-22(31)24-17-5-3-2-4-6-17/h2-8,10-11H,9,12-15H2,1H3,(H,23,27)(H,29,30)(H2,24,25,31)
InChIKeySPTWCHGDADBXJK-UHFFFAOYSA-N
XLogP2.31
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[methyl-[2-(phenylcarbamoylamino)acetyl]amino]butanoic acid
CID 43359989
3-phenyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 17233492
N-[2-(N-methylanilino)-2-oxoethyl]-3-phenylpropanamide
CID 112996270
N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3-phenylpropanamide
CID 42643106
3-[[2-(butanoylamino)acetyl]-methylamino]propanoic acid
CID 115596400
N-[4-[[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
CID 54839252
3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid
CID 99849607
3-(4-methylphenyl)-N-phenylpropanamide
CID 2995602
3-[4-[2-(dimethylamino)propylcarbamoylamino]phenyl]propanoic acid
CID 115340854
ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate
CID 113000783
N-[4-(dimethylamino)phenyl]-3-phenylpropanamide
CID 874810
3-[(3-anilino-3-oxopropyl)-methylamino]propanoic acid
CID 60987692

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[3-[4-(phenylcarbamoylamino)phenyl]propanoylamino]acetyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-[3-[4-(phenylcarbamoylamino)phenyl]propanoylamino]acetyl]amino]propanoic acid (CID 22950869) is 3-[methyl-[2-[3-[4-(phenylcarbamoylamino)phenyl]propanoylamino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-[3-[4-(phenylcarbamoylamino)phenyl]propanoylamino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-[3-[4-(phenylcarbamoylamino)phenyl]propanoylamino]acetyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)CNC(=O)CCc1ccc(NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 3-[methyl-[2-[3-[4-(phenylcarbamoylamino)phenyl]propanoylamino]acetyl]amino]propanoic acid?
The InChIKey is SPTWCHGDADBXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-26(14-13-21(29)30)20(28)15-23-19(27)12-9-16-7-10-18(11-8-16)25-22(31)24-17-5-3-2-4-6-17/h2-8,10-11H,9,12-15H2,1H3,(H,23,27)(H,29,30)(H2,24,25,31).
What are the key properties of 3-[methyl-[2-[3-[4-(phenylcarbamoylamino)phenyl]propanoylamino]acetyl]amino]propanoic acid?
3-[methyl-[2-[3-[4-(phenylcarbamoylamino)phenyl]propanoylamino]acetyl]amino]propanoic acid has a molecular weight of 426.47 g/mol, XLogP of 2.31, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-[3-[4-(phenylcarbamoylamino)phenyl]propanoylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 22950869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).